LAMMPS (27 May 2021)
  using 1 OpenMP thread(s) per MPI task
units           metal
dimension       3
boundary        p p p
atom_style      atomic

lattice         hcp 2.995 origin 0.5 0.5 0.5
Lattice spacing in x,y,z = 2.9950000 5.1874922 4.8908145
region          whole block 0 4 0 2 0 1.94  units lattice
create_box      2 whole
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (11.980000 10.374984 9.4881802)
  2 by 2 by 1 MPI processor grid
create_atoms    2 box
Created 64 atoms
  create_atoms CPU = 0.000 seconds
timestep        0.001
set             group all type 1
Setting atom values ...
  64 settings made for type
set             group all type/fraction 2 0.10 486
Setting atom values ...
  3 settings made for type/fraction

pair_style      rann
pair_coeff      * * TiZr_2.rann Ti Zr
velocity                        all create 300 12345 mom yes rot no loop geom

compute peratom all pe/atom
#dump           1 all custom 10 rann.dump id type x y z c_peratom
#dump_modify    1 element  Ti Zr

thermo          25
thermo_style            custom step lx ly lz press pxx pyy pzz pxy pxz pyz pe temp

fix                             1 all box/relax  aniso 0.0
min_style                       cg
minimize                        1.0e-10 1.0e-10 250 1000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 3 3 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair rann, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.478 | 4.478 | 4.478 Mbytes
Step Lx Ly Lz Press Pxx Pyy Pzz Pxy Pxz Pyz PotEng Temp 
       0        11.98    10.374984    9.4881802   -29375.303   -28706.895   -32525.995   -26893.017   -405.95229    150.93453   -694.91972   -103433.05          300 
      25    11.950182    10.349549    9.4684279   -21452.379   -23337.292   -22794.542   -18225.304   -134.67238    18.687575    99.672896   -103433.82          300 
      50    11.920232     10.32424    9.4496837   -14826.163   -16604.987   -16114.802   -11758.699   -137.29961    19.192625    98.496407   -103433.93          300 
      75    11.890282    10.299105    9.4325798   -8241.3799   -9829.5396   -9413.8421    -5480.758   -139.61723    19.753871    96.739255   -103434.01          300 
     100    11.860332    10.274334    9.4188725   -1918.2777   -3140.1632   -2843.6796    229.00961   -141.67556    20.337591    93.803319   -103434.06          300 
     125    11.833362     10.25385    9.4174816    2267.7814    2244.5712    2225.4032    2333.3697   -145.79432    20.426911    85.921454   -103434.27          300 
     150    11.845047    10.264313    9.3943614    2154.2266     2077.795    2064.0012    2320.8837   -166.59541    20.457485    86.593349   -103434.98          300 
     175    11.851749    10.270526    9.3807742    2356.6765    2258.3767    2245.2877    2566.3649   -198.93901    21.826088    87.211907   -103435.42          300 
     200     11.85791    10.276284    9.3740248     2116.088    2014.9253    2000.9373    2332.4013   -239.79555    23.069264    88.211395   -103435.71          300 
     225     11.86067    10.279084    9.3688089    2380.6783    2266.3876     2253.624    2622.0232   -284.70218    23.782436     89.32664    -103435.9          300 
     250     11.86457    10.282908    9.3667795     2093.631    1983.7868    1969.8563    2327.2499   -334.45392    23.717921    90.543955   -103436.03          300 
Loop time of 2.4811 on 4 procs for 250 steps with 64 atoms

97.6% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
     -103433.047620681  -103436.028362733  -103436.034678926
  Force two-norm initial, final = 40.834083 2.1923162
  Force max component initial, final = 25.471215 0.42479025
  Final line search alpha, max atom move = 0.0013092641 0.00055616263
  Iterations, force evaluations = 250 250

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.3295     | 2.3474     | 2.3627     |   0.9 | 94.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089974   | 0.10466    | 0.12186    |   4.0 |  4.22
Output  | 0.00048351 | 0.0010692  | 0.0028254  |   3.1 |  0.04
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.02802    |            |       |  1.13

Nlocal:        16.0000 ave          16 max          16 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:        1035.00 ave        1035 max        1035 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:      3784.00 ave        3784 max        3784 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15136
Ave neighs/atom = 236.50000
Neighbor list builds = 0
Dangerous builds = 0
unfix                           1
#write_restart                   TiZr.min
#-------------------------EQUILIBRATION--------------------------------

fix                             1 all npt temp 300 300 0.1 aniso 0 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 3.353 | 3.353 | 3.353 Mbytes
Step Lx Ly Lz Press Pxx Pyy Pzz Pxy Pxz Pyz PotEng Temp 
     250     11.86457    10.282908    9.3667795     2093.631    1983.7868    1969.8563    2327.2499   -334.45392    23.717921    90.543955   -103436.03          300 
     275    11.868972    10.287532    9.3712492    5459.6466    3913.9919    6041.4929     6423.455     1860.057   -169.89698   -163.71384   -103435.08    182.98209 
     300    11.883725    10.306821    9.3893899    821.53461   -1023.4738    2711.5668    776.51078    2816.8806    446.29412   -732.33785    -103434.5    116.94541 
     325    11.894878    10.332706    9.4085094   -7099.8438   -7329.3175   -4694.3612   -9275.8528    2957.9222    1086.6737   -1549.5101   -103434.96    192.09731 
     350    11.885259    10.347441    9.4071117   -6402.0644   -5181.1103   -5986.8957   -8038.1873    3057.1547    867.09919   -1625.3988   -103434.62    168.81926 
     375    11.860011    10.346166    9.3858556   -2508.1672    766.71963   -4549.8268   -3741.3944    1666.1095    224.37185   -926.42628   -103434.73    195.28196 
     400    11.837235    10.332927    9.3557562    3324.0157    7044.0305   -512.01476    3440.0314   -1246.2047   -108.13943   -18.443174   -103434.99    245.22981 
     425    11.835641    10.318434    9.3346884    8707.7341    9660.2158    4055.4863      12407.5   -2772.2282   -243.25933     619.5127   -103434.58    215.25674 
     450    11.862626    10.313654    9.3420741    6651.6061     5159.117    3236.6007    11559.101   -2538.4591   -179.54384    998.92807   -103434.53     225.2827 
     475    11.905198    10.317019    9.3767687   -823.32707   -3847.0367   -1183.0257    2560.0812   -2415.4604   -135.15481    1006.8549   -103434.64    259.05599 
     500    11.936602    10.317134    9.4184969   -7923.5224   -11138.312   -5701.3928   -6930.8623   -2175.4452    878.30934    737.79497   -103434.28    240.16605 
Loop time of 2.55414 on 4 procs for 250 steps with 64 atoms

Performance: 8.457 ns/day, 2.838 hours/ns, 97.880 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.5174     | 2.1911     | 2.5037     |  26.7 | 85.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035032   | 0.34713    | 1.0204     |  67.1 | 13.59
Output  | 0.00048485 | 0.0010827  | 0.0028745  |   3.1 |  0.04
Modify  | 0.01054    | 0.012633   | 0.013719   |   1.1 |  0.49
Other   |            | 0.002167   |            |       |  0.08

Nlocal:        16.0000 ave          18 max          11 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Nghost:        1035.00 ave        1040 max        1033 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Neighs:         0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:      3830.00 ave        4316 max        2636 min
Histogram: 1 0 0 0 0 0 0 0 1 2

Total # of neighbors = 15320
Ave neighs/atom = 239.37500
Neighbor list builds = 0
Dangerous builds = 0
unfix                           1
Total wall time: 0:00:05
